Struct PyBasisShellContraction

pub struct PyBasisShellContraction {
    pub basis_shell: (u32, ShellType, PyShellOrder),
    pub primitives: Vec<(f64, f64)>,
    pub cart_origin: [f64; 3],
    pub k: Option<[f64; 3]>,
}

Python-exposed structure to marshall basis shell contraction information between Rust and Python.

Fields

basis_shell: (u32, ShellType, PyShellOrder)

A triplet of the form (angmom, cart, order) where: * angmom is an integer specifying the angular momentum of the shell, the meaning of which depends on the shell type, * shelltype is an enumerated type indicating the type of the shell, and * order specifies how the functions in the shell are ordered: * if shelltype is ShellType.Cartesian, order can be None for lexicographic order, or a list of tuples (lx, ly, lz) specifying a custom order for the Cartesian functions where lx, ly, and lz are the $x$-, $y$-, and $z$-exponents, respectively; * if shelltype is ShellType.Pure, ShellType.SpinorFermion, SpinorFermionKineticBalance, ShellType.SpinorAntifermion, or ShellType.SpinorAntifermionKineticBalance, order is a tuple of two values: the first can be true for increasing-$m$ order, false for decreasing-$m$ order, or a list of $m$ values for custom order, and the second is a boolean indicating whether the spatial parts of the functions in the shell are even with respect to spatial inversion.

primitives: Vec<(f64, f64)>

A list of tuples, each of which contains the exponent and the contraction coefficient of a Gaussian primitive in this shell.

cart_origin: [f64; 3]

A fixed-size list of length 3 containing the Cartesian coordinates of the origin $\mathbf{R}$ of this shell in Bohr radii.

k: Option<[f64; 3]>

An optional fixed-size list of length 3 containing the Cartesian components of the $\mathbf{k}$ vector of this shell that appears in the complex phase factor $\exp[i\mathbf{k} \cdot (\mathbf{r} - \mathbf{R})]$.

Implementations

impl PyBasisShellContraction

pub fn new( basis_shell: (u32, ShellType, PyShellOrder), primitives: Vec<(f64, f64)>, cart_origin: [f64; 3], k: Option<[f64; 3]>, ) -> Self

Creates a new PyBasisShellContraction structure.

Arguments

• basis_shell - A triplet of the form (angmom, cart, order) where:
  • angmom is an integer specifying the angular momentum of the shell, the meaning of which depends on the shell type,
  • shelltype is an enumerated type indicating the type of the shell, and
  • order specifies how the functions in the shell are ordered:
    • if shelltype is ShellType.Cartesian, order can be None for lexicographic order, or a list of tuples (lx, ly, lz) specifying a custom order for the Cartesian functions where lx, ly, and lz are the $x$-, $y$-, and $z$-exponents, respectively;
    • if shelltype is ShellType.Pure, ShellType.SpinorFermion, SpinorFermionKineticBalance, ShellType.SpinorAntifermion, or ShellType.SpinorAntifermionKineticBalance, order is a tuple of two values: the first can be true for increasing-$m$ order, false for decreasing-$m$ order, or a list of $m$ values for custom order, and the second is a boolean indicating whether the spatial parts of the functions in the shell are even with respect to spatial inversion.
• primitives - A list of tuples, each of which contains the exponent and the contraction coefficient of a Gaussian primitive in this shell.
• cart_origin - A fixed-size list of length 3 containing the Cartesian coordinates of the origin of this shell.
• k - An optional fixed-size list of length 3 containing the Cartesian components of the $\mathbf{k}$ vector of this shell.

Trait Implementations

impl Clone for PyBasisShellContraction

fn clone(&self) -> PyBasisShellContraction

Returns a duplicate of the value.

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source.

impl<'py> IntoPyObject<'py> for PyBasisShellContraction

type Target = PyBasisShellContraction

The Python output type

type Output = Bound<'py, <PyBasisShellContraction as IntoPyObject<'py>>::Target>

The smart pointer type to use.

type Error = PyErr

The type returned in the event of a conversion error.

fn into_pyobject( self, py: Python<'py>, ) -> Result<<Self as IntoPyObject<'_>>::Output, <Self as IntoPyObject<'_>>::Error>

Performs the conversion.

impl PyClass for PyBasisShellContraction

type Frozen = False

Whether the pyclass is frozen.

impl PyClassImpl for PyBasisShellContraction

const IS_BASETYPE: bool = false

#[pyclass(subclass)]

const IS_SUBCLASS: bool = false

#[pyclass(extends=…)]

const IS_MAPPING: bool = false

#[pyclass(mapping)]

const IS_SEQUENCE: bool = false

#[pyclass(sequence)]

const IS_IMMUTABLE_TYPE: bool = false

#[pyclass(immutable_type)]

const RAW_DOC: &'static CStr = c"Python-exposed structure to marshall basis shell contraction information between Rust and\nPython.\x00"

Docstring for the class provided on the struct or enum.

const DOC: &'static CStr

Fully rendered class doc, including the text_signature if a constructor is defined.

type BaseType = PyAny

Base class

type ThreadChecker = SendablePyClass<PyBasisShellContraction>

This handles following two situations:

type PyClassMutability = <<PyAny as PyClassBaseType>::PyClassMutability as PyClassMutability>::MutableChild

Immutable or mutable

type Dict = PyClassDummySlot

Specify this class has #[pyclass(dict)] or not.

type WeakRef = PyClassDummySlot

Specify this class has #[pyclass(weakref)] or not.

type BaseNativeType = PyAny

The closest native ancestor. This is PyAny by default, and when you declare #[pyclass(extends=PyDict)], it’s PyDict.

fn items_iter() -> PyClassItemsIter

fn lazy_type_object() -> &'static LazyTypeObject<Self>

fn dict_offset() -> Option<isize>

fn weaklist_offset() -> Option<isize>

impl PyClassNewTextSignature for PyBasisShellContraction

const TEXT_SIGNATURE: &'static str = "(basis_shell, primitives, cart_origin, k=None)"

impl<'a, 'holder, 'py> PyFunctionArgument<'a, 'holder, 'py, false> for &'holder PyBasisShellContraction

type Holder = Option<PyClassGuard<'a, PyBasisShellContraction>>

fn extract( obj: &'a Bound<'py, PyAny>, holder: &'holder mut Self::Holder, ) -> PyResult<Self>

impl<'a, 'holder, 'py> PyFunctionArgument<'a, 'holder, 'py, false> for &'holder mut PyBasisShellContraction

type Holder = Option<PyClassGuardMut<'a, PyBasisShellContraction>>

fn extract( obj: &'a Bound<'py, PyAny>, holder: &'holder mut Self::Holder, ) -> PyResult<Self>

impl PyMethods<PyBasisShellContraction> for PyClassImplCollector<PyBasisShellContraction>

fn py_methods(self) -> &'static PyClassItems

impl PyTypeInfo for PyBasisShellContraction

const NAME: &'static str = "PyBasisShellContraction"

Class name.

const MODULE: Option<&'static str> = ::core::option::Option::None

Module name, if any.

fn type_object_raw(py: Python<'_>) -> *mut PyTypeObject

Returns the PyTypeObject instance for this type.

fn type_object(py: Python<'_>) -> Bound<'_, PyType>

Returns the safe abstraction over the type object.

fn is_type_of(object: &Bound<'_, PyAny>) -> bool

Checks if object is an instance of this type or a subclass of this type.

fn is_exact_type_of(object: &Bound<'_, PyAny>) -> bool

Checks if object is an instance of this type.

impl TryFrom<PyBasisShellContraction> for BasisShellContraction<f64, f64>

type Error = Error

The type returned in the event of a conversion error.

fn try_from(pybsc: PyBasisShellContraction) -> Result<Self, Self::Error>

Performs the conversion.

impl DerefToPyAny for PyBasisShellContraction